CING: Program Suite for Structure Validation

We have developed an open-source program suite called CING (pronounced king) for
Common Interface for NMR structure Generation. Color-coding (ROG for
red, orange,
and green) and hyperlinking provide a friendly residue-based web
interface to run and analyze the results and reports generated by programs such
as WHAT IF, QUEEN, PROCHECK_NMR/Aqua, SHIFTX, Wattos, and DSSP. CING combines
all these data and integrates this with its own routines to generate a
comprehensive analysis of the NMR-derived structure ensemble in relation to its
experimental data.

Using CING, we are now able to univocally identify a wrong monomer (PDB entry
1TGQ) that has since been replaced by a dimer interpretation of the experimental
data. The iCing multi-lingual web-server allows individual NMR spectroscopists
to upload their own NMR data and structural ensembles for verification with the
CING program suite.

CING is a python-based suite with GWT java for the iCing web server. CING also
provides for an API that allows easy access to the NMR data, structure ensemble
and validation results. This API allows for straightforward implementation of
new ideas using only a minimal coding effort. The program forms also a part of
an integrated NMR structure determination pipeline developed in a collaborative,
EU-funded Extend-NMR research effort.

Ribbon diagrams of the PDB entries 1Y4O and 1TGQ color coded
red,
orange,
and green based on the outcome of the CING analysis. CING successfully
identifies the incorrect 1TGQ monomer, that has since been replaced by the 1Y4O dimer interpretation of
the experimental data.